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PUBCHEM-ZINC01845026

 MMsINC code: MMs02823527
Type: Ionized
Formula: C12H19O2-
SMILES:   O=C([O-])C1CC(C1)C1CCCCCC1
InChI:   InChI=1/C12H20O2/c13-12(14)11-7-10(8-11)9-5-3-1-2-4-6-9/h9-11H,1-8H2,(H,13,14)/p-1/t10-,11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.3207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.282 g/mol  logS: -4.17541  SlogP: 1.7329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135384  Sterimol/B1: 2.37896  Sterimol/B2: 3.40882  Sterimol/B3: 4.26583
  Sterimol/B4: 4.73422  Sterimol/L: 12.1218 
 
 Surface and Volume Properties
  Accessible surface: 408.626  Positive charged surface: 203.366  Negative charged surface: 105.658  Volume: 210.5
  Hydrophobic surface: 321.429  Hydrophilic surface: 87.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02823526
PUBCHEM-ZINC01845026